tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2S,3R,6S)-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(2-oxoethyl)oxan-3-yl]carbamate

C32H37F2N3O5 — CID 87729471

IUPACtert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2S,3R,6S)-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(2-oxoethyl)oxan-3-yl]carbamate
SMILESCOc1ccc2nccc(CC[C@H]3CC[C@@H](N(C/C=C/c4cc(F)ccc4F)C(=O)OC(C)(C)C)[C@H](CC=O)O3)c2n1
InChIInChI=1S/C32H37F2N3O5/c1-32(2,3)42-31(39)37(18-5-6-22-20-23(33)8-11-25(22)34)27-13-10-24(41-28(27)16-19-38)9-7-21-15-17-35-26-12-14-29(40-4)36-30(21)26/h5-6,8,11-12,14-15,17,19-20,24,27-28H,7,9-10,13,16,18H2,1-4H3/b6-5+/t24-,27+,28-/m0/s1
InChIKeyXKIBAMHGFZGJCE-IAGAMUTDSA-N
MW581.66 g/mol
LogP6.30
Rot. Bonds10

About tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2S,3R,6S)-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(2-oxoethyl)oxan-3-yl]carbamate

tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2S,3R,6S)-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(2-oxoethyl)oxan-3-yl]carbamate (PubChem CID 87729471) has the molecular formula C32H37F2N3O5 and a molecular weight of 581.66 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2S,3R,6S)-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(2-oxoethyl)oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2S,3R,6S)-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(2-oxoethyl)oxan-3-yl]carbamate
PubChem CID87729471
Molecular FormulaC32H37F2N3O5
Molecular Weight581.66 g/mol
Exact Mass581.27
IUPAC Nametert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2S,3R,6S)-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(2-oxoethyl)oxan-3-yl]carbamate
SMILESCOc1ccc2nccc(CC[C@H]3CC[C@@H](N(C/C=C/c4cc(F)ccc4F)C(=O)OC(C)(C)C)[C@H](CC=O)O3)c2n1
InChIInChI=1S/C32H37F2N3O5/c1-32(2,3)42-31(39)37(18-5-6-22-20-23(33)8-11-25(22)34)27-13-10-24(41-28(27)16-19-38)9-7-21-15-17-35-26-12-14-29(40-4)36-30(21)26/h5-6,8,11-12,14-15,17,19-20,24,27-28H,7,9-10,13,16,18H2,1-4H3/b6-5+/t24-,27+,28-/m0/s1
InChIKeyXKIBAMHGFZGJCE-IAGAMUTDSA-N
XLogP6.30
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.66
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2S,3R,6S)-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(2-oxoethyl)oxan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2S,3R,6S)-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(2-oxoethyl)oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2S,3R,6S)-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(2-oxoethyl)oxan-3-yl]carbamate (CID 87729471) is tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2S,3R,6S)-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(2-oxoethyl)oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2S,3R,6S)-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(2-oxoethyl)oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2S,3R,6S)-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(2-oxoethyl)oxan-3-yl]carbamate is COc1ccc2nccc(CC[C@H]3CC[C@@H](N(C/C=C/c4cc(F)ccc4F)C(=O)OC(C)(C)C)[C@H](CC=O)O3)c2n1.
What is the InChIKey of tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2S,3R,6S)-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(2-oxoethyl)oxan-3-yl]carbamate?
The InChIKey is XKIBAMHGFZGJCE-IAGAMUTDSA-N. The full InChI is InChI=1S/C32H37F2N3O5/c1-32(2,3)42-31(39)37(18-5-6-22-20-23(33)8-11-25(22)34)27-13-10-24(41-28(27)16-19-38)9-7-21-15-17-35-26-12-14-29(40-4)36-30(21)26/h5-6,8,11-12,14-15,17,19-20,24,27-28H,7,9-10,13,16,18H2,1-4H3/b6-5+/t24-,27+,28-/m0/s1.
What are the key properties of tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2S,3R,6S)-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(2-oxoethyl)oxan-3-yl]carbamate?
tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2S,3R,6S)-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(2-oxoethyl)oxan-3-yl]carbamate has a molecular weight of 581.66 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-N-[(2S,3R,6S)-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-(2-oxoethyl)oxan-3-yl]carbamate is sourced from PubChem (CID 87729471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).